5DE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O19	C15	doub	1.22Å	1.21Å
C15	O16	sing	1.35Å	1.33Å
C15	C7	sing	1.47Å	1.50Å
O16	C17	sing	1.45Å	1.44Å
C17	C18	sing	1.53Å	1.54Å
C17	H171	sing	1.09Å	1.11Å
C17	H172	sing	1.09Å	1.12Å
C18	H181	sing	1.09Å	1.11Å
C18	H182	sing	1.09Å	1.12Å
C18	H183	sing	1.09Å	1.12Å
C7	C8	sing	1.41Å	1.40Å	Aromatic
C7	C5	doub	1.38Å	1.40Å	Aromatic
C8	N10	doub	1.30Å	1.34Å	Aromatic
C8	C9	sing	1.51Å	1.52Å
N10	N4	sing	1.40Å	1.33Å	Aromatic
C9	H91	sing	1.09Å	1.12Å
C9	H92	sing	1.09Å	1.12Å
C9	H93	sing	1.09Å	1.11Å
C5	C6	sing	1.51Å	1.52Å
C5	N4	sing	1.34Å	1.34Å	Aromatic
C6	H61	sing	1.09Å	1.12Å
C6	H62	sing	1.09Å	1.12Å
C6	H63	sing	1.09Å	1.11Å
N4	C3	sing	1.40Å	1.34Å	Aromatic
C3	C2	doub	1.39Å	1.41Å	Aromatic
C3	C11	sing	1.39Å	1.41Å	Aromatic
C2	C1	sing	1.38Å	1.40Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
C1	C13	doub	1.39Å	1.42Å	Aromatic
C1	H1	sing	1.08Å	1.10Å
C11	C12	doub	1.38Å	1.39Å	Aromatic
C11	H11	sing	1.08Å	1.10Å
C12	C13	sing	1.39Å	1.39Å	Aromatic
C12	H12	sing	1.08Å	1.10Å
C13	N14	sing	1.40Å	1.35Å
N14	H141	sing	0.97Å	1.02Å
N14	H142	sing	0.97Å	1.02Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O19	C15	O16	122.9°	120.0°
O19	C15	C7	119.7°	120.0°
O16	C15	C7	117.3°	120.1°
C15	O16	C17	117.6°	120.0°
C15	C7	C8	128.1°	126.4°
C15	C7	C5	127.1°	126.5°
O16	C17	C18	110.2°	109.5°
O16	C17	H171	112.0°	109.5°
O16	C17	H172	111.9°	109.4°
C18	C17	H171	111.9°	109.5°
C18	C17	H172	112.0°	109.5°
C17	C18	H181	111.9°	109.5°
C17	C18	H182	110.1°	109.5°
C17	C18	H183	112.0°	109.5°
H171	C17	H172	98.5°	109.5°
H181	C18	H182	112.0°	109.4°
H181	C18	H183	98.5°	109.5°
H182	C18	H183	111.9°	109.5°
C8	C7	C5	104.8°	107.1°
C7	C8	N10	109.0°	108.1°
C7	C8	C9	129.9°	126.0°
C7	C5	C6	127.1°	126.2°
C7	C5	N4	107.5°	107.5°
N10	C8	C9	121.1°	125.9°
C8	N10	N4	108.1°	108.9°
C8	C9	H91	105.1°	109.5°
C8	C9	H92	129.8°	109.5°
C8	C9	H93	105.1°	109.5°
N10	N4	C5	110.6°	108.5°
N10	N4	C3	123.5°	125.7°
H91	C9	H92	105.1°	109.5°
H91	C9	H93	104.1°	109.4°
H92	C9	H93	105.1°	109.5°
C6	C5	N4	125.4°	126.3°
C5	C6	H61	106.0°	109.4°
C5	C6	H62	127.1°	109.5°
C5	C6	H63	106.0°	109.4°
C5	N4	C3	125.9°	125.8°
H61	C6	H62	106.0°	109.5°
H61	C6	H63	103.4°	109.5°
H62	C6	H63	106.0°	109.5°
N4	C3	C2	123.3°	120.0°
N4	C3	C11	116.4°	120.0°
C2	C3	C11	120.3°	120.0°
C3	C2	C1	119.2°	120.0°
C3	C2	H2	120.5°	120.0°
C3	C11	C12	120.3°	120.0°
C3	C11	H11	120.3°	120.0°
C1	C2	H2	120.3°	120.0°
C2	C1	C13	120.0°	120.0°
C2	C1	H1	119.5°	120.0°
C13	C1	H1	120.5°	120.0°
C1	C13	C12	120.1°	120.0°
C1	C13	N14	121.5°	120.0°
C12	C11	H11	119.4°	120.0°
C11	C12	C13	120.1°	120.0°
C11	C12	H12	119.9°	120.0°
C13	C12	H12	120.0°	120.0°
C12	C13	N14	118.3°	120.0°
C13	N14	H141	107.9°	120.0°
C13	N14	H142	121.5°	120.1°
H141	N14	H142	108.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O19	C15	O16	C7	177.1°	180.0°
O19	C15	O16	C17	3.6°	0.0°
O19	C15	C7	C8	3.6°	90.1°
O19	C15	C7	C5	178.3°	90.3°
C15	O16	C17	C18	179.2°	179.9°
C15	O16	C17	H171	55.5°	60.0°
C15	O16	C17	H172	54.0°	60.1°
O16	C15	C7	C8	173.6°	89.9°
O16	C15	C7	C5	4.5°	89.7°
C7	C15	O16	C17	173.5°	180.0°
C15	C7	C8	C5	178.5°	179.7°
C15	C7	C8	N10	178.9°	180.0°
C15	C7	C8	C9	1.7°	0.0°
C15	C7	C5	C6	1.8°	0.4°
C15	C7	C5	N4	179.1°	179.9°
O16	C17	C18	H171	125.3°	120.0°
O16	C17	C18	H172	125.2°	120.0°
O16	C17	H171	H172	117.9°	120.0°
O16	C17	C18	H181	54.7°	180.0°
O16	C17	C18	H182	180.0°	60.0°
O16	C17	C18	H183	54.8°	60.0°
C18	C17	H171	H172	117.9°	120.0°
C17	C18	H181	H182	124.2°	120.0°
C17	C18	H181	H183	117.9°	120.0°
C17	C18	H182	H183	125.3°	120.1°
H171	C17	C18	H181	180.0°	60.0°
H171	C17	C18	H182	54.7°	59.9°
H171	C17	C18	H183	70.5°	180.0°
H172	C17	C18	H181	70.5°	60.1°
H172	C17	C18	H182	54.8°	180.0°
H172	C17	C18	H183	NaN°	60.0°
H181	C18	H182	H183	109.5°	119.9°
C7	C8	N10	C9	179.5°	180.0°
C7	C8	N10	N4	0.1°	0.0°
C7	C8	C9	H91	54.8°	90.0°
C7	C8	C9	H92	180.0°	150.0°
C7	C8	C9	H93	54.7°	29.9°
C8	C7	C5	C6	179.7°	180.0°
C8	C7	C5	N4	0.6°	0.4°
C5	C7	C8	N10	0.4°	0.3°
C5	C7	C8	C9	179.9°	179.7°
C7	C5	N4	N10	0.6°	0.4°
C7	C5	C6	N4	179.0°	179.4°
C7	C5	C6	H61	54.7°	90.6°
C7	C5	C6	H62	180.0°	29.5°
C7	C5	C6	H63	54.7°	149.5°
C7	C5	N4	C3	178.0°	179.8°
N10	C8	C9	H91	124.6°	90.0°
N10	C8	C9	H92	0.6°	30.0°
N10	C8	C9	H93	125.9°	150.1°
C8	N10	N4	C5	0.3°	0.3°
C8	N10	N4	C3	177.8°	180.0°
C9	C8	N10	N4	179.6°	180.0°
C8	C9	H91	H92	139.5°	120.0°
C8	C9	H91	H93	110.3°	120.0°
C8	C9	H92	H93	125.3°	120.1°
N10	N4	C5	C6	179.7°	179.9°
N10	N4	C5	C3	177.5°	179.8°
N10	N4	C3	C2	84.2°	139.7°
N10	N4	C3	C11	95.1°	39.9°
H91	C9	H92	H93	109.5°	119.9°
C5	C6	H61	H62	137.4°	120.1°
C5	C6	H61	H63	111.3°	119.9°
C5	C6	H62	H63	125.3°	120.0°
C6	C5	N4	C3	2.8°	0.3°
N4	C5	C6	H61	126.3°	90.0°
N4	C5	C6	H62	1.0°	150.0°
N4	C5	C6	H63	124.3°	30.0°
C5	N4	C3	C2	98.7°	40.0°
C5	N4	C3	C11	82.0°	140.4°
H61	C6	H62	H63	109.4°	120.0°
N4	C3	C2	C11	179.3°	179.7°
N4	C3	C2	C1	179.3°	179.7°
N4	C3	C2	H2	0.7°	0.2°
N4	C3	C11	C12	179.8°	180.0°
N4	C3	C11	H11	0.2°	0.1°
C3	C2	C1	H2	180.0°	179.5°
C3	C2	C1	C13	0.8°	0.5°
C3	C2	C1	H1	179.2°	179.7°
C2	C3	C11	C12	0.8°	0.4°
C2	C3	C11	H11	179.2°	179.7°
C11	C3	C2	C1	0.0°	0.6°
C11	C3	C2	H2	180.0°	179.9°
C3	C11	C12	H11	180.0°	179.9°
C3	C11	C12	C13	0.8°	0.1°
C3	C11	C12	H12	179.2°	179.9°
C2	C1	C13	H1	180.0°	179.8°
C2	C1	C13	C12	0.9°	0.2°
C2	C1	C13	N14	179.4°	179.7°
H2	C2	C1	C13	179.2°	180.0°
H2	C2	C1	H1	0.8°	0.2°
C1	C13	C12	C11	0.1°	0.0°
C1	C13	C12	N14	179.7°	180.0°
C1	C13	C12	H12	179.9°	180.0°
C1	C13	N14	H141	54.7°	0.1°
C1	C13	N14	H142	180.0°	179.9°
H1	C1	C13	C12	179.1°	180.0°
H1	C1	C13	N14	0.6°	0.1°
C11	C12	C13	H12	180.0°	179.9°
C11	C12	C13	N14	179.8°	180.0°
H11	C11	C12	C13	179.2°	180.0°
H11	C11	C12	H12	0.8°	0.0°
C12	C13	N14	H141	125.6°	180.0°
C12	C13	N14	H142	0.3°	0.0°
H12	C12	C13	N14	0.2°	0.1°
C13	N14	H141	H142	133.0°	180.0°

Definition date:	2004-11-23
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1Y2E